Comparative Theoretical Investigation on Energetic Substituted Furazanyl Ethers

Liu, N.; Wang, K.; Shu, Y.; Zeman, S.; Wang, B.; Wang, W.

doi:10.22211/cejem/76880

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Tytuł artykułu

Comparative Theoretical Investigation on Energetic Substituted Furazanyl Ethers

Autorzy

Liu N. , Wang K. , Shu Y. , Zeman S. , Wang B. , Wang W.

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DOI

10.22211/cejem/76880

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Abstrakty

Furazanyl ether has great potential to be an important candidate as a casting explosive and energetic plasticizer. The density functional theory (DFT) method was used to investigate the heats of formation (HOFs), molecular stability, detonation performance and melting point of a series of substituted furazanyl ethers at B3LYP/6-311G(d,p) level. The results show that the introduction of –N3 or –N(O)=N– groups significantly improves the HOFs values of the derivatives. The bond dissociation energies (BDEs) were analyzed, showing that the N–O bond in the furazan ring is the weakest for most compounds and the ring is vulnerable to cleavage in thermal decomposition. The calculation of density, detonation velocities and detonation pressures suggests that the substitution of –NF2, –CF(NO2)2, furoxan or –N(O)=N– group is an effective method for enhancing their detonation performance. The melting points were determined according to the variation of specific heat capacity, and good estimates were obtained in comparison with the available experimental data. Taking into account the detonation performance and melting point, four compounds are favoured for application in melt cast explosive or energetic plasticizers.

Słowa kluczowe

furazanyl ethers heats of formation bond dissociation energy detonation performance melting point

Czasopismo

Central European Journal of Energetic Materials

Rocznik

2018

Tom

Vol. 15, no. 1

Strony

47--71

Opis fizyczny

Bibliogr. 70 poz., rys., tab.

Twórcy

autor

Liu N.

School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an 710119, People’s Republic of China
Xi’an Modern Chemistry Research Institute, Xi’an, Shaanxi 710065, People’s Republic of China

autor

Wang K.

Xi’an Modern Chemistry Research Institute, Xi’an, Shaanxi 710065, People’s Republic of China

autor

Shu Y.

Xi’an Modern Chemistry Research Institute, Xi’an, Shaanxi 710065, People’s Republic of China
State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi’an, Shaanxi 710065, People’s Republic of China

autor

Zeman S.

Institute of Energetic Materials, Faculty of Chemical Technology, University of Pardubice, 53210 Pardubice, Czech Republic

autor

Wang B.

Xi’an Modern Chemistry Research Institute, Xi’an, Shaanxi 710065, People’s Republic of China
State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi’an, Shaanxi 710065, People’s Republic of China

autor

Wang W.

wlwang@snnu.edu.cn

School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an 710119, People’s Republic of China

Bibliografia

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Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).

Typ dokumentu

Bibliografia

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